Back to Search
Molecule
4-Methyl-1-Phenyl-3-Pyrazolidone
CAS: 2654-57-1 · C10H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2654-57-1
- Molecular Formula
- C10H12N2O
- Molecular Mass
- 176.22 g/mol
Identifiers
CAS Registry Number
2654-57-1
SMILES
CC1CN(c2ccccc2)N=C1O
InChI Key
ZZEYCGJAYIHIAZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)
Names and Synonyms
- 4-Methyl-1-Phenyl-3-Pyrazolidone Synonym
- 3-Pyrazolidinone, 4-methyl-1-phenyl- Synonym
- 4-Methyl-1-phenyl-3-pyrazolidinone Synonym
- Phenidone B Synonym
- 1-Phenyl-4-methyl-3-pyrazolidone Synonym
- 1-Phenyl-4-methyl-3-oxopyrazolidine Synonym
- 1-Phenyl-4-methyl-3-pyrazolidinone Synonym
- 4-Methyl-1-phenyl-3-pyrazolidone Synonym
- NSC 96628 Synonym
- 4-Methyl-1-phenyl-4,5-dihydro-1H-pyrazol-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.22 g/mol | CAS Common Chemistry |
| 176.21899999999997 g/mol | RDKit | |
| 176.219 g/mol | RDKit | |
| Canonical SMILES | O=C1NN(C=2C=CC=CC2)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZEYCGJAYIHIAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.5-143 °C | CAS Common Chemistry |
| Name | 4-Methyl-1-phenyl-3-pyrazolidone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 2.0141999999999998 | RDKit |
| 2.0142 | RDKit | |
| Molar Refractivity | 53.01580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 176.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 176.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O.
